CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187583 (2529504)

Formula C₂₅H₂₃F₂NO₂

MW 407.46

InChIKey ROIJNYGZYSAARI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.9848

PSA 29.54

MR 116.279

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.40062

PM7_Total_Energy_ev -5089.35153

PM7_Electronic_Energy_ev -40639.59585

PM7_Dipole_Debye 5.86113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 404.98

PM7_COSMO_Volue_cubic_ang 477.46

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.644083419689119

OPENEYE_Name 2-(3,4-difluorophenyl)-1-spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl-ethanone

SMILES c1ccc2c(c1)ccc3c2OC4(CC3)CCN(CC4)C(=O)Cc5ccc(c(c5)F)F

Canonical_SMILES O=C(N1CCC2(CC1)CCc1c(O2)c2ccccc2cc1)Cc1ccc(c(c1)F)F

InChI 1/C25H23F2NO2/c26-21-8-5-17(15-22(21)27)16-23(29)28-13-11-25(12-14-28)10-9-19-7-6-18-3-1-2-4-20(18)24(19)30-25/h1-8,15H,9-14,16H2

InChI_3D 1S/C25H23F2NO2/c26-21-8-5-17(15-22(21)27)16-23(29)28-13-11-25(12-14-28)10-9-19-7-6-18-3-1-2-4-20(18)24(19)30-25/h1-8,15H,9-14,16H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,18,19,20,21,22,23,9,25,13,10,12,11,15,16,17,14,24,29,30,26,27,28/E:(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;;s12;s18;;;s20;s21;s19s20s21;s13s17;s17s22s23;d17;s14s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:6.0709,5.49,0;5.2041,4.9912,0;6.9362,4.9887,0;5.2027,3.9912,0;7.8,3.4874,0;7.7986,2.4874,0;;-.8675,.4975,0;.8675,1.5027,0;6.9347,3.9887,0;6.068,3.49,0;6.9318,1.9887,0;.8675,.4975,0;6.0665,2.49,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;6.9304,.9887,0;6.0636,.49,0;4.333,1.4925,0;5.1969,-.0088,0;3.4663,.9937,0;4.3301,-.5075,0;5.1983,.9912,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;5.1998,1.9912,0;-1.735,2.0001,0;0,3.0104,0;6.0716,5.99,0;4.7715,5.2418,0;7.3696,5.2381,0;4.7693,3.7418,0;8.2334,3.7368,0;8.2312,2.2368,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.4229,1.0748,0;7.1007,.5186,0;6.3845,.1065,0;5.7417,.1074,0;4.0122,1.876,0;4.655,1.875,0;5.6894,.0773,0;5.3672,-.4789,0;2.9738,.9076,0;3.296,1.4638,0;4.651,-.891,0;4.0082,-.8901,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates CHEMBL5187583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187583.sdf

Formula	C₂₅H₂₃F₂NO₂
MW	407.46
InChIKey	ROIJNYGZYSAARI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.9848
PSA	29.54
MR	116.279
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.40062
PM7_Total_Energy_ev	-5089.35153
PM7_Electronic_Energy_ev	-40639.59585
PM7_Dipole_Debye	5.86113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	404.98
PM7_COSMO_Volue_cubic_ang	477.46
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.644083419689119
OPENEYE_Name	2-(3,4-difluorophenyl)-1-spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl-ethanone
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3)CCN(CC4)C(=O)Cc5ccc(c(c5)F)F
Canonical_SMILES	O=C(N1CCC2(CC1)CCc1c(O2)c2ccccc2cc1)Cc1ccc(c(c1)F)F
InChI	1/C25H23F2NO2/c26-21-8-5-17(15-22(21)27)16-23(29)28-13-11-25(12-14-28)10-9-19-7-6-18-3-1-2-4-20(18)24(19)30-25/h1-8,15H,9-14,16H2
InChI_3D	1S/C25H23F2NO2/c26-21-8-5-17(15-22(21)27)16-23(29)28-13-11-25(12-14-28)10-9-19-7-6-18-3-1-2-4-20(18)24(19)30-25/h1-8,15H,9-14,16H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,18,19,20,21,22,23,9,25,13,10,12,11,15,16,17,14,24,29,30,26,27,28/E:(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;;s12;s18;;;s20;s21;s19s20s21;s13s17;s17s22s23;d17;s14s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:6.0709,5.49,0;5.2041,4.9912,0;6.9362,4.9887,0;5.2027,3.9912,0;7.8,3.4874,0;7.7986,2.4874,0;;-.8675,.4975,0;.8675,1.5027,0;6.9347,3.9887,0;6.068,3.49,0;6.9318,1.9887,0;.8675,.4975,0;6.0665,2.49,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;6.9304,.9887,0;6.0636,.49,0;4.333,1.4925,0;5.1969,-.0088,0;3.4663,.9937,0;4.3301,-.5075,0;5.1983,.9912,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;5.1998,1.9912,0;-1.735,2.0001,0;0,3.0104,0;6.0716,5.99,0;4.7715,5.2418,0;7.3696,5.2381,0;4.7693,3.7418,0;8.2334,3.7368,0;8.2312,2.2368,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.4229,1.0748,0;7.1007,.5186,0;6.3845,.1065,0;5.7417,.1074,0;4.0122,1.876,0;4.655,1.875,0;5.6894,.0773,0;5.3672,-.4789,0;2.9738,.9076,0;3.296,1.4638,0;4.651,-.891,0;4.0082,-.8901,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	CHEMBL5187583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187583.sdf